107765 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 26 27 27 27 28 29 29 29 30 30 30 9 21 8 27 18 55 26 62 12 19 23 7 10 12 13 9 15 16 9 11 14 31 11 32 33 18 34 17 35 14 36 37 38 39 19 40 41 20 21 20 42 43 22 24 44 45 25 26 29 46 47 48 49 50 51 52 53 28 54 28 56 57 58 59 30 60 61 63 64 65 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 6 7 12 10 13 2 1 7 6 9 15 16 1 1 8 2 9 11 14 1 1 9 1 8 7 31 2 1 11 8 18 10 34 2 1 12 5 6 17 35 1 1 18 3 11 22 24 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 0.5308 -2.2952 -2.9763 2.6294 1.6771 0.4138 0.8136 -1.343 -0.1794 -0.9702 -1.9951 1.6054 0.1493 -0.8084 1.1015 2.001 2.9691 -3.2928 2.0329 3.0692 1.8063 -4.3122 2.5201 -3.9212 4.0849 2.7903 -1.7264 3.9545 -4.6929 -5.6363 -0.5953 -0.9213 -1.2607 -2.2377 1.375 -0.2856 1.0646 -0.2118 -1.5992 0.1569 1.5403 3.0496 3.8383 3.0751 1.956 -5.2355 -4.0505 2.4014 3.5836 2.2193 -3.3168 -4.8873 -4.0846 4.9536 -2.7331 -1.0278 -1.3371 -2.5701 4.7477 -3.8237 -5.1963 1.7589 -6.5541 -5.163 -5.9139 2.1236 1.7137 -1.034 4.0356 -3.0602 -1.2424 -0.3025 0.6798 0.8492 -1.8594 -0.7191 -2.2512 -0.4491 0.7255 -1.0677 0.454 -1.5128 -0.952 -2.2726 -0.0823 1.8072 0.1872 -4.2441 -2.2848 0.7979 2.6975 2.9983 2.1773 0.4497 1.6376 0.8468 -2.5039 -2.5289 -0.7694 -2.9315 -1.125 -0.0747 1.6204 0.7816 -1.4243 -0.3992 -1.4838 -2.0767 -1.9336 -2.8992 -0.1132 1.0929 -4.89 -4.0053 -4.8426 -3.1491 -2.4286 -2.3454 0.4392 -1.9459 3.1198 3.4076 3.6538 2.8514 0.6452 -0.4286 4.1957 1.4698 2.5533 1.7966 0.7977 0.1021 -2.0087 0.1796 0.6374 -0.4613 0.701 -0.1004 0.9163 -0.1156 0.1615 -0.6017 -1.7893 -1.5411 2.0105 0.251 -0.9378 -0.6176 1.8208 -0.4486 0.4009 -0.4171 0.5077 -0.1982 -0.8199 0.0307 -0.1156 -0.5549 1.0449 1.1657 1.9327 0.7697 -0.9311 1.2322 -1.4326 -2.5372 -2.2585 -1.7392 -2.2945 2.4408 2.7632 -2.0331 -0.5852 1.775 2.7183 -0.9378 -0.973 1.385 0.4106 -0.3592 -0.4923 -0.697 0.8823 -1.365 -2.2363 -0.9404 0.8211 -0.364 -0.8706 1.6777 1.4637 0.5838 0.5931 0.7971 2.2124 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001A4F500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 153.4205 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 62.764 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18114196254219913212 10411042 1 17906176148356548178 10863032 1 18270966876369718887 10906281 52 18195540405376903056 10948715 1 18194965377368023956 1100329 8 17761492491378055041 11578080 2 17459458962320960301 12035759 4 18201449055539711112 12422481 6 18265591257096148904 12553582 1 18268143150385155903 12633257 1 18270396067280565899 12644460 14 18337678524930814035 12788726 201 17345485786494486241 13009979 54 17555457228216189354 13140716 1 18266456688420849992 13224815 77 18333725840932632847 13583140 156 18264230083386502905 13878862 14 18190723264541592437 14223421 5 18335415760012887271 14713325 29 17041477791988022320 14787075 74 17760080014273905295 14790565 3 18267030646513308801 14955137 171 17831019031139854578 15219462 58 17096382630728105225 15238133 3 16629688310706044833 1601671 61 18202286896364190305 16945 1 18409443704578634594 17349148 13 10737285757797620165 1813 80 17983013349858643334 19591789 44 18194681707357303706 20600515 1 17478040558827992416 20691752 17 17821725061477145807 20775438 99 17614227361740054845 20905425 154 18342458106203333588 21421861 104 18335140830334298979 23559900 14 18129946671792606214 23566358 27 18336268946502495951 238 59 18336551624454820730 25147074 1 18201709648913001207 3383291 50 18337386145950575922 350125 39 18337959969621363164 404807 78 16812616572913688439 4340502 62 17749404658664468427 460360 51 17970897865485942165 474 4 18335986483688653485 5104073 3 18410574036865139307 633830 44 18270401723093040653 6442390 28 18118967137888141834 70251023 43 18413393124528842727 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 588.93 7.84 4.03 1.44 8.48 0.22 0.02 -2.08 0.34 -3.47 0.73 0.15 0.46 -1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1319.363 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.36 12 0.27 16 -0.14 17 0.14 18 0.28 19 0.27 2 -0.56 20 -0.14 21 0.08 23 0.27 25 -0.15 26 0.08 27 0.28 28 -0.15 3 -0.68 4 -0.53 5 -0.81 54 0.15 55 0.4 59 0.15 62 0.45 7 0.14 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 4 donor 1 5 cation 5 1 7 9 16 21 rings 6 16 20 21 25 26 28 rings 6 5 6 7 12 15 19 rings 6 6 7 12 16 17 20 rings 8 6 7 8 9 10 11 13 14 rings 30 7 7 0 0 0 0 0 1 3